New Insight into Ice Growth and Inhibition by Antifreeze Protein: Atomistic Molecular Dynamics Simulation

Ice formation consisting of nucleation, growth, and recrystallization, is a ubiquitous process and crucial in the wide-ranging fields. Antifreeze proteins (AFPs) protect living organisms from freezing damage via controlling ice formation. AFPs are believed to prevent ice formation by shaping ice crystals, tuning ice nucleation, and inhibiting ice growth and recrystallization by binding to specific ice crystal planes. Despite active research, the mechanism of ice recognition by antifreeze protein has still been ambiguous. In this study, the process of ice growth and formation has investigated in the presence of antifreeze proteins through Molecular Dynamics (MD) simulation. We observe that the structure of ice has changed in the presence of AFP. Moreover, AFP binds on the ice surface through hydrophobic interaction which mediated between pendant groups of amino acids and ice cavity.